N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 560889
• 分子式: C14H18FN5O2
• 平均质量: 307.3234232
• 单一同位素质量: 307.14445306
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C14H18FN5O2/c15-10-3-11(16-5-10)6-18-14(22)12-7-19-20-8-9(1-2-21)4-17-13(12)20/h4,7-8,10-11,16,21H,1-3,5-6H2,(H,18,22)/t10-,11-/m0/s1
• InChIKey: OMEQOLGXDXCATB-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.798318
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.910154
• LogD (pH = 7.4): -2.3903928
• Log P: -0.9068443
• 摩尔折射率: 88.881 cm^3
• 极化性: 29.275572 Å^3
• 极化表面积: 91.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.88
• LOG S: -2.0
• 极化表面积: 91.55 Å^2
• 可自由旋转的化学键: 5